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Flexible atom receptor model study on tyrosine kinase inhibitors
Alternative TitleActa Chim. Sin.
Peng, T; Pei, JF; Zhou, JJ
2003
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume61Issue:1Pages:29-33
AbstractA set of pyrimidine derivatives, tyrosine kinase inhibitors were investigated by using flexible atom receptor model. 3D-QSAR models were built with high correlation coefficients. The prediction results of these models on the biological activity of compounds in the test set show that they have high predictability. The flexible atom receptor model also gives the pseudo receptor model, which indicates possible, interactions between the receptor and the ligands. The possible interactions include two hydrogen bonds, one hydrophobic interaction and one sulfur-aromatic interaction, which is highly accordant with the Novartis pharmacophore model.; A set of pyrimidine derivatives, tyrosine kinase inhibitors were investigated by using flexible atom receptor model. 3D-QSAR models were built with high correlation coefficients. The prediction results of these models on the biological activity of compounds in the test set show that they have high predictability. The flexible atom receptor model also gives the pseudo receptor model, which indicates possible, interactions between the receptor and the ligands. The possible interactions include two hydrogen bonds, one hydrophobic interaction and one sulfur-aromatic interaction, which is highly accordant with the Novartis pharmacophore model.
KeywordTyrosine Kinase Inhibitor 3d-qsar Flexible Atom Receptor Model
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
URL查看原文
Indexed BySCI
Language英语
WOS KeywordDESIGN ; SELECTIVITY ; BINDING ; POTENT
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000180546100006
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5291
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Peng, T,Pei, JF,Zhou, JJ. Flexible atom receptor model study on tyrosine kinase inhibitors[J]. ACTA CHIMICA SINICA,2003,61(1):29-33.
APA Peng, T,Pei, JF,&Zhou, JJ.(2003).Flexible atom receptor model study on tyrosine kinase inhibitors.ACTA CHIMICA SINICA,61(1),29-33.
MLA Peng, T,et al."Flexible atom receptor model study on tyrosine kinase inhibitors".ACTA CHIMICA SINICA 61.1(2003):29-33.
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酪氨酸激酶抑制剂的柔性原子受体模型方法研(215KB) 限制开放CC BY-NC-SAApplication Full Text
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